MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03584886

Type: Neutral
Formula: C₁₈H₁₆N₃O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)\[N+](=C\1/NC=CC=C/1)\c1ncccc1

InChI:

InChI=1/C18H15N3O2/c1-23-15-8-6-7-14(13-15)18(22)21(16-9-2-4-11-19-16)17-10-3-5-12-20-17/h2-13H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.969 kcal/mol

Physical Properties
Molecular Weight: 306.345 g/mol	logS: -3.7373	SlogP: 2.6462	Reactive groups: 0

Topological Properties
Globularity: 0.0550763	Sterimol/B1: 3.38488	Sterimol/B2: 3.48301	Sterimol/B3: 3.58764
Sterimol/B4: 7.56836	Sterimol/L: 15.6862

Surface and Volume Properties
Accessible surface: 524.743	Positive charged surface: 361.392	Negative charged surface: 163.351	Volume: 293.5
Hydrophobic surface: 470.323	Hydrophilic surface: 54.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.